1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 324601
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: C1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)ON=C(C1)Cc1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1ON=C(C1)Cc1ccccc1Cl)CC
• InChI: InChI=1S/C21H28ClN3O3/c1-3-24(4-2)20(26)16-9-7-11-25(14-16)21(27)19-13-17(23-28-19)12-15-8-5-6-10-18(15)22/h5-6,8,10,16,19H,3-4,7,9,11-14H2,1-2H3
• InChIKey: AWVZOZFCRPQHBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{3-[(2-chlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[3-(2-chlorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.374592
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7815075
• LogD (pH = 7.4): 2.78381
• Log P: 2.7838392
• 摩尔折射率: 108.952 cm^3
• 极化性: 42.22595 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.62
• LOG S: -2.66
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 4